CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34977_p0 (11398)

Formula C₁₅H₁₆Cl₃N₅

MW 372.68

InChIKey PDOCBJADCWMDGL-SDRQFZCRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 4.0219

PSA 58.28

MR 103.162

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.80269

PM7_Total_Energy_ev -3789.6566

PM7_Electronic_Energy_ev -27819.56153

PM7_Dipole_Debye 3.32398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 354.81

PM7_COSMO_Volue_cubic_ang 403.15

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 2.9870982345523327

OPENEYE_Name 2-(4-methylpiperazin-1-yl)-5-(2,3,5-trichlorophenyl)pyrimidin-4-amine

SMILES c1c(c(c(cc1Cl)Cl)Cl)c2cnc(nc2N)N3CCN(CC3)C

Canonical_SMILES CN1CCN(CC1)c1ncc(c(n1)N)c1cc(Cl)cc(c1Cl)Cl

InChI 1/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21)/f/h19H2

InChI_3D 1S/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21)

AuxInfo 1/1/N:15,13,14,11,12,1,2,3,6,4,5,7,8,9,10,21,22,23,20,16,17,19,18/E:(2,3)(4,5)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNNNClClClHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;s1d2;s2;s4d7;s5;;;;s11;s12;;s3d10;d9s10;s10s11s12;s13s14s15;s9;s6;s7;s8;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s20;s20;/rC:-1.51,-1.8823,0;-3.245,-1.8898,0;0,1.0051,0;-1.5143,-.8771,0;;-2.3753,-2.3835,0;-3.2493,-.8846,0;-2.384,-.3732,0;.8674,-.4976,0;1.7348,1.0051,0;3.4654,.9977,0;2.6024,2.5026,0;4.3373,1.4977,0;3.4743,3.0026,0;5.2135,3.0002,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;.8674,-1.4976,0;-2.371,-3.3835,0;-4.119,-.3909,0;-2.3884,.6268,0;-1.0762,-2.131,0;-3.6765,-2.1423,0;-.4337,1.2538,0;3.1422,.6162,0;3.7854,.6135,0;2.4323,2.9728,0;2.1099,2.4163,0;4.5061,1.0271,0;4.8303,1.5812,0;3.7953,3.386,0;3.1533,3.386,0;5.4623,2.5664,0;4.9648,3.4339,0;5.6472,3.2489,0;1.3004,-1.7476,0;.4344,-1.7476,0;

Duplicates ChEBI34977_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34977_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34977_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34977_p0.sdf

Formula	C₁₅H₁₆Cl₃N₅
MW	372.68
InChIKey	PDOCBJADCWMDGL-SDRQFZCRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	4.0219
PSA	58.28
MR	103.162
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.80269
PM7_Total_Energy_ev	-3789.6566
PM7_Electronic_Energy_ev	-27819.56153
PM7_Dipole_Debye	3.32398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	354.81
PM7_COSMO_Volue_cubic_ang	403.15
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	2.9870982345523327
OPENEYE_Name	2-(4-methylpiperazin-1-yl)-5-(2,3,5-trichlorophenyl)pyrimidin-4-amine
SMILES	c1c(c(c(cc1Cl)Cl)Cl)c2cnc(nc2N)N3CCN(CC3)C
Canonical_SMILES	CN1CCN(CC1)c1ncc(c(n1)N)c1cc(Cl)cc(c1Cl)Cl
InChI	1/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21)/f/h19H2
InChI_3D	1S/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21)
AuxInfo	1/1/N:15,13,14,11,12,1,2,3,6,4,5,7,8,9,10,21,22,23,20,16,17,19,18/E:(2,3)(4,5)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNNNClClClHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;s1d2;s2;s4d7;s5;;;;s11;s12;;s3d10;d9s10;s10s11s12;s13s14s15;s9;s6;s7;s8;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s20;s20;/rC:-1.51,-1.8823,0;-3.245,-1.8898,0;0,1.0051,0;-1.5143,-.8771,0;;-2.3753,-2.3835,0;-3.2493,-.8846,0;-2.384,-.3732,0;.8674,-.4976,0;1.7348,1.0051,0;3.4654,.9977,0;2.6024,2.5026,0;4.3373,1.4977,0;3.4743,3.0026,0;5.2135,3.0002,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;.8674,-1.4976,0;-2.371,-3.3835,0;-4.119,-.3909,0;-2.3884,.6268,0;-1.0762,-2.131,0;-3.6765,-2.1423,0;-.4337,1.2538,0;3.1422,.6162,0;3.7854,.6135,0;2.4323,2.9728,0;2.1099,2.4163,0;4.5061,1.0271,0;4.8303,1.5812,0;3.7953,3.386,0;3.1533,3.386,0;5.4623,2.5664,0;4.9648,3.4339,0;5.6472,3.2489,0;1.3004,-1.7476,0;.4344,-1.7476,0;
Duplicates	ChEBI34977_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34977_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34977_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34977_p0.sdf